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Silsesquioxane dendrimers as catalysts: A bite-sized molecular dynamics study

Research output: Contribution to journal › Article

DOI

Author(s)

Katherine J. Haxton, David J. Cole-Hamilton, Russell E. Morris

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Abstract

A method of calculating the bite (P-M-P) angle for dendritic ligands is reported. Diphenylphosphine terminated dendritic ligands were modified with either a single rhodium or a rhodium complex [HRh(CO)(2)] and molecular dynamics techniques used to run simulations to determine the dynamic bite angle (beta(d)) as a time averaged property. The effects of changing the composition of the dendritic branches is investigated and comparison with experimental hydroformylation data reveals that the dendrimer with the highest linear: branched ratio also has a dynamic bite angle closest to the theoretical ideal value of 120 degrees.

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Original languageEnglish
Pages (from-to)3415-3420
Number of pages6
JournalDalton Transactions
Issue number31
DOIs
Publication statusPublished - 2007
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    Research areas

  • HOMOGENEOUS CATALYSIS, FUNCTIONALIZED DENDRIMERS, STERIC PROPERTIES, HYDROFORMYLATION, PHOSPHINE, LIGANDS, DIPHOSPHINES, SELECTIVITY, COMPLEXES, ANGLES

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